3-(2-chlorophenyl)-6-(2,6-difluorophenyl)-1,2,4,5-tetrazine

• ChemBase ID: 157460
• Molecular Formular: C14H7ClF2N4
• Molecular Mass: 304.6819864
• Monoisotopic Mass: 304.03273036
• SMILES: c1ccc(c(c1)c1nnc(nn1)c1c(cccc1F)F)Cl
• Canonical SMILES: Fc1cccc(c1c1nnc(nn1)c1ccccc1Cl)F
• InChI: InChI=1S/C14H7ClF2N4/c15-9-5-2-1-4-8(9)13-18-20-14(21-19-13)12-10(16)6-3-7-11(12)17/h1-7H
• InChIKey: SWBHWUYHHJCADA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-6-(2,6-difluorophenyl)-1,2,4,5-tetrazine
• IUPAC Traditional name: 3-(2-chlorophenyl)-6-(2,6-difluorophenyl)-1,2,4,5-tetrazine
• Synonyms: 3-(2-Chlorophenyl)-6-(2,6-difluorophenyl)-1,2,4,5-tetrazine; Diflovidazin; 3-(2-氯苯基)-6-(2,6-二氟代苯基)-1,2,4,5-四嗪; 氟螨四嗪

Database IDs

• CAS Number: 162320-67-4
• MDL Number: MFCD08273816
• PubChem SID: 162251597
• PubChem CID: 153985

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8822958
• LogD (pH = 7.4): 3.8822958
• Log P: 3.8822958
• Molar Refractivity: 99.4868 cm^3
• Polarizability: 28.625738 Å^3
• Polar Surface Area: 51.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 425 °C; 797 °F

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-50/53
• Safety Statements: 26-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H400
• GHS Precautionary statements: P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H7ClF2N4

DETAILS

Sigma Aldrich - 32582

Legal Information
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